[4-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone

C20H21FN4O2S — CID 24790128

IUPAC[4-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(-c2[nH]ncc2CN2CCN(C(=O)c3cccs3)CC2)c(F)c1
InChIInChI=1S/C20H21FN4O2S/c1-27-15-4-5-16(17(21)11-15)19-14(12-22-23-19)13-24-6-8-25(9-7-24)20(26)18-3-2-10-28-18/h2-5,10-12H,6-9,13H2,1H3,(H,22,23)
InChIKeyZBOFNYZPTXMQOA-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.24
Rot. Bonds5

About [4-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 24790128) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is [4-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID24790128
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name[4-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(-c2[nH]ncc2CN2CCN(C(=O)c3cccs3)CC2)c(F)c1
InChIInChI=1S/C20H21FN4O2S/c1-27-15-4-5-16(17(21)11-15)19-14(12-22-23-19)13-24-6-8-25(9-7-24)20(26)18-3-2-10-28-18/h2-5,10-12H,6-9,13H2,1H3,(H,22,23)
InChIKeyZBOFNYZPTXMQOA-UHFFFAOYSA-N
XLogP3.24
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(2-thienyl)ethanamine
CID 16188236
2-[{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(2-thienylmethyl)amino]ethanol
CID 16188826
1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-thienylmethyl)piperazine
CID 16189898
N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-thienyl)propan-2-amine
CID 16191181
1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(4-methoxybenzoyl)piperazine
CID 16191587
3-(5-fluoro-2-propoxyphenyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 46942696
N'-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylene}-2-thiophenecarbohydrazide
CID 135735432
1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-thienylmethyl)piperazine
CID 16190332
3-(5-fluoro-2-propan-2-yloxyphenyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 49795782
1-(1-benzothiophen-2-yl)-N-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine
CID 42528385
3-(4-fluoro-2-methoxyphenyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 49790078
3-(4-fluoro-2-propan-2-yloxyphenyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 49791400

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 24790128) is [4-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone is COc1ccc(-c2[nH]ncc2CN2CCN(C(=O)c3cccs3)CC2)c(F)c1.
What is the InChIKey of [4-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is ZBOFNYZPTXMQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-27-15-4-5-16(17(21)11-15)19-14(12-22-23-19)13-24-6-8-25(9-7-24)20(26)18-3-2-10-28-18/h2-5,10-12H,6-9,13H2,1H3,(H,22,23).
What are the key properties of [4-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 400.48 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 24790128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).